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Merged
DrPaulSharp merged 1 commit into from
Jul 8, 2025
Merged

Adds controls option "numSimulationPoints" #170

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2 changes: 1 addition & 1 deletion cpp/RAT
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Submodule RAT updated 29 files
+ − RATMain.a
+4 −4 RATMain.cpp
+1 −0 RATMain_types.h
+11 −12 applyBackgroundCorrection.cpp
+79 −110 customLayers.cpp
+55 −94 customLayers1.cpp
+51 −68 customXY.cpp
+74 −90 customXY1.cpp
+20 −16 deopt.cpp
+6 −6 deopt.h
+16 −10 fMinSearch.cpp
+1 −0 fMinSearch.h
+0 −30 linspace.cpp
+0 −1 linspace.h
+7 −4 processBayes.cpp
+4 −3 processBayes.h
+5 −3 refPercentileConfidenceIntervals.cpp
+4 −3 refPercentileConfidenceIntervals.h
+10 −7 runDE.cpp
+4 −3 runDE.h
+5 −2 runNestedSampler.cpp
+1 −0 runNestedSampler.h
+5 −4 runSimplex.cpp
+25 −15 shiftData.cpp
+2 −1 shiftData.h
+5 −3 simplexIntrafun.cpp
+4 −3 simplexIntrafun.h
+85 −119 standardLayers.cpp
+51 −89 standardLayers1.cpp
3 changes: 3 additions & 0 deletions cpp/includes/defines.h
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Original file line number Diff line number Diff line change
Expand Up @@ -590,6 +590,8 @@ procedure : str
Which procedure RAT should execute. Can be 'calculate', 'simplex', 'de', 'ns', or 'dream'.
calcSldDuringFit : bool
Whether SLD will be calculated during fit (for live plotting etc.)
numSimulationPoints : int
The number of points used for a reflectivity simulation where no data is present.
resampleMinAngle : float
The upper threshold on the angle between three sampled points for resampling, in units of radians over pi.
resampleNPoints : int
Expand Down Expand Up @@ -663,6 +665,7 @@ struct Control {
real_T propScale {};
real_T nsTolerance {};
boolean_T calcSldDuringFit {};
real_T numSimulationPoints {};
real_T resampleMinAngle {};
real_T resampleNPoints {};
real_T updateFreq {};
Expand Down
29 changes: 16 additions & 13 deletions cpp/rat.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -318,6 +318,7 @@ RAT::Controls createControlsStruct(const Control& control)
control_struct.propScale = control.propScale;
control_struct.nsTolerance = control.nsTolerance;
control_struct.calcSldDuringFit = control.calcSldDuringFit;
control_struct.numSimulationPoints = control.numSimulationPoints;
control_struct.updateFreq = control.updateFreq;
control_struct.updatePlotFreq = control.updatePlotFreq;
control_struct.nSamples = control.nSamples;
Expand Down Expand Up @@ -910,6 +911,7 @@ PYBIND11_MODULE(rat_core, m) {
.def_readwrite("propScale", &Control::propScale)
.def_readwrite("nsTolerance", &Control::nsTolerance)
.def_readwrite("calcSldDuringFit", &Control::calcSldDuringFit)
.def_readwrite("numSimulationPoints", &Control::numSimulationPoints)
.def_readwrite("resampleMinAngle", &Control::resampleMinAngle)
.def_readwrite("resampleNPoints", &Control::resampleNPoints)
.def_readwrite("updateFreq", &Control::updateFreq)
Expand All @@ -927,12 +929,12 @@ PYBIND11_MODULE(rat_core, m) {
return py::make_tuple(ctrl.parallel, ctrl.procedure, ctrl.display, ctrl.xTolerance, ctrl.funcTolerance,
ctrl.maxFuncEvals, ctrl.maxIterations, ctrl.populationSize, ctrl.fWeight, ctrl.crossoverProbability,
ctrl.targetValue, ctrl.numGenerations, ctrl.strategy, ctrl.nLive, ctrl.nMCMC, ctrl.propScale,
ctrl.nsTolerance, ctrl.calcSldDuringFit, ctrl.resampleMinAngle, ctrl.resampleNPoints,
ctrl.nsTolerance, ctrl.calcSldDuringFit, ctrl.numSimulationPoints, ctrl.resampleMinAngle, ctrl.resampleNPoints,
ctrl.updateFreq, ctrl.updatePlotFreq, ctrl.nSamples, ctrl.nChains, ctrl.jumpProbability, ctrl.pUnitGamma,
ctrl.boundHandling, ctrl.adaptPCR, ctrl.IPCFilePath);
},
[](py::tuple t) { // __setstate__
if (t.size() != 29)
if (t.size() != 30)
throw std::runtime_error("Encountered invalid state unpickling ProblemDefinition object!");

/* Create a new C++ instance */
Expand All @@ -956,17 +958,18 @@ PYBIND11_MODULE(rat_core, m) {
ctrl.propScale = t[15].cast<real_T>();
ctrl.nsTolerance = t[16].cast<real_T>();
ctrl.calcSldDuringFit = t[17].cast<boolean_T>();
ctrl.resampleMinAngle = t[18].cast<real_T>();
ctrl.resampleNPoints = t[19].cast<real_T>();
ctrl.updateFreq = t[20].cast<real_T>();
ctrl.updatePlotFreq = t[21].cast<real_T>();
ctrl.nSamples = t[22].cast<real_T>();
ctrl.nChains = t[23].cast<real_T>();
ctrl.jumpProbability = t[24].cast<real_T>();
ctrl.pUnitGamma = t[25].cast<real_T>();
ctrl.boundHandling = t[26].cast<std::string>();
ctrl.adaptPCR = t[27].cast<boolean_T>();
ctrl.IPCFilePath = t[28].cast<std::string>();
ctrl.numSimulationPoints = t[18].cast<real_T>();
ctrl.resampleMinAngle = t[19].cast<real_T>();
ctrl.resampleNPoints = t[20].cast<real_T>();
ctrl.updateFreq = t[21].cast<real_T>();
ctrl.updatePlotFreq = t[22].cast<real_T>();
ctrl.nSamples = t[23].cast<real_T>();
ctrl.nChains = t[24].cast<real_T>();
ctrl.jumpProbability = t[25].cast<real_T>();
ctrl.pUnitGamma = t[26].cast<real_T>();
ctrl.boundHandling = t[27].cast<std::string>();
ctrl.adaptPCR = t[28].cast<boolean_T>();
ctrl.IPCFilePath = t[29].cast<std::string>();

return ctrl;
}));
Expand Down
13 changes: 12 additions & 1 deletion ratapi/controls.py
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Original file line number Diff line number Diff line change
Expand Up @@ -20,7 +20,15 @@
from ratapi.utils.custom_errors import custom_pydantic_validation_error
from ratapi.utils.enums import BoundHandling, Display, Parallel, Procedures, Strategies

common_fields = ["procedure", "parallel", "calcSldDuringFit", "resampleMinAngle", "resampleNPoints", "display"]
common_fields = [
"procedure",
"parallel",
"calcSldDuringFit",
"numSimulationPoints",
"resampleMinAngle",
"resampleNPoints",
"display",
]
update_fields = ["updateFreq", "updatePlotFreq"]
fields = {
"calculate": common_fields,
Expand Down Expand Up @@ -53,6 +61,9 @@ class Controls(BaseModel, validate_assignment=True, extra="forbid", use_attribut
calcSldDuringFit: bool = False
"""Whether SLD will be calculated during fit (for live plotting etc.)"""

numSimulationPoints: int = Field(500, ge=2)
"""The number of points used for reflectivity simulations where no data is supplied."""

resampleMinAngle: float = Field(0.9, le=1, gt=0)
"""The upper threshold on the angle between three sampled points for resampling, in units of radians over pi."""

Expand Down
1 change: 1 addition & 0 deletions ratapi/inputs.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -553,6 +553,7 @@ def make_controls(input_controls: ratapi.Controls) -> Control:
controls.procedure = input_controls.procedure
controls.parallel = input_controls.parallel
controls.calcSldDuringFit = input_controls.calcSldDuringFit
controls.numSimulationPoints = input_controls.numSimulationPoints
controls.resampleMinAngle = input_controls.resampleMinAngle
controls.resampleNPoints = input_controls.resampleNPoints
controls.display = input_controls.display
Expand Down
127 changes: 71 additions & 56 deletions tests/test_controls.py
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Original file line number Diff line number Diff line change
Expand Up @@ -55,16 +55,17 @@ def setup_class(self):
@pytest.fixture
def table_str(self):
table_str = (
"+------------------+-----------+\n"
"| Property | Value |\n"
"+------------------+-----------+\n"
"| procedure | calculate |\n"
"| parallel | single |\n"
"| calcSldDuringFit | False |\n"
"| resampleMinAngle | 0.9 |\n"
"| resampleNPoints | 50 |\n"
"| display | iter |\n"
"+------------------+-----------+"
"+---------------------+-----------+\n"
"| Property | Value |\n"
"+---------------------+-----------+\n"
"| procedure | calculate |\n"
"| parallel | single |\n"
"| calcSldDuringFit | False |\n"
"| numSimulationPoints | 500 |\n"
"| resampleMinAngle | 0.9 |\n"
"| resampleNPoints | 50 |\n"
"| display | iter |\n"
"+---------------------+-----------+"
)

return table_str
Expand All @@ -74,6 +75,7 @@ def table_str(self):
[
("parallel", Parallel.Single),
("calcSldDuringFit", False),
("numSimulationPoints", 500),
("resampleMinAngle", 0.9),
("resampleNPoints", 50),
("display", Display.Iter),
Expand All @@ -89,6 +91,7 @@ def test_calculate_property_values(self, control_property: str, value: Any) -> N
[
("parallel", Parallel.Points),
("calcSldDuringFit", True),
("numSimulationPoints", 10),
("resampleMinAngle", 0.2),
("resampleNPoints", 1),
("display", Display.Notify),
Expand Down Expand Up @@ -212,22 +215,23 @@ def setup_class(self):
@pytest.fixture
def table_str(self):
table_str = (
"+------------------+---------+\n"
"| Property | Value |\n"
"+------------------+---------+\n"
"| procedure | simplex |\n"
"| parallel | single |\n"
"| calcSldDuringFit | False |\n"
"| resampleMinAngle | 0.9 |\n"
"| resampleNPoints | 50 |\n"
"| display | iter |\n"
"| xTolerance | 1e-06 |\n"
"| funcTolerance | 1e-06 |\n"
"| maxFuncEvals | 10000 |\n"
"| maxIterations | 1000 |\n"
"| updateFreq | 1 |\n"
"| updatePlotFreq | 20 |\n"
"+------------------+---------+"
"+---------------------+---------+\n"
"| Property | Value |\n"
"+---------------------+---------+\n"
"| procedure | simplex |\n"
"| parallel | single |\n"
"| calcSldDuringFit | False |\n"
"| numSimulationPoints | 500 |\n"
"| resampleMinAngle | 0.9 |\n"
"| resampleNPoints | 50 |\n"
"| display | iter |\n"
"| xTolerance | 1e-06 |\n"
"| funcTolerance | 1e-06 |\n"
"| maxFuncEvals | 10000 |\n"
"| maxIterations | 1000 |\n"
"| updateFreq | 1 |\n"
"| updatePlotFreq | 20 |\n"
"+---------------------+---------+"
)

return table_str
Expand All @@ -237,6 +241,7 @@ def table_str(self):
[
("parallel", Parallel.Single),
("calcSldDuringFit", False),
("numSimulationPoints", 500),
("resampleMinAngle", 0.9),
("resampleNPoints", 50),
("display", Display.Iter),
Expand All @@ -258,6 +263,7 @@ def test_simplex_property_values(self, control_property: str, value: Any) -> Non
[
("parallel", Parallel.Points),
("calcSldDuringFit", True),
("numSimulationPoints", 10),
("resampleMinAngle", 0.2),
("resampleNPoints", 1),
("display", Display.Notify),
Expand Down Expand Up @@ -375,6 +381,7 @@ def table_str(self):
"| procedure | de |\n"
"| parallel | single |\n"
"| calcSldDuringFit | False |\n"
"| numSimulationPoints | 500 |\n"
"| resampleMinAngle | 0.9 |\n"
"| resampleNPoints | 50 |\n"
"| display | iter |\n"
Expand All @@ -396,6 +403,7 @@ def table_str(self):
[
("parallel", Parallel.Single),
("calcSldDuringFit", False),
("numSimulationPoints", 500),
("resampleMinAngle", 0.9),
("resampleNPoints", 50),
("display", Display.Iter),
Expand All @@ -417,6 +425,7 @@ def test_de_property_values(self, control_property: str, value: Any) -> None:
[
("parallel", Parallel.Points),
("calcSldDuringFit", True),
("numSimulationPoints", 10),
("resampleMinAngle", 0.2),
("resampleNPoints", 1),
("display", Display.Notify),
Expand Down Expand Up @@ -542,20 +551,21 @@ def setup_class(self):
@pytest.fixture
def table_str(self):
table_str = (
"+------------------+--------+\n"
"| Property | Value |\n"
"+------------------+--------+\n"
"| procedure | ns |\n"
"| parallel | single |\n"
"| calcSldDuringFit | False |\n"
"| resampleMinAngle | 0.9 |\n"
"| resampleNPoints | 50 |\n"
"| display | iter |\n"
"| nLive | 150 |\n"
"| nMCMC | 0 |\n"
"| propScale | 0.1 |\n"
"| nsTolerance | 0.1 |\n"
"+------------------+--------+"
"+---------------------+--------+\n"
"| Property | Value |\n"
"+---------------------+--------+\n"
"| procedure | ns |\n"
"| parallel | single |\n"
"| calcSldDuringFit | False |\n"
"| numSimulationPoints | 500 |\n"
"| resampleMinAngle | 0.9 |\n"
"| resampleNPoints | 50 |\n"
"| display | iter |\n"
"| nLive | 150 |\n"
"| nMCMC | 0 |\n"
"| propScale | 0.1 |\n"
"| nsTolerance | 0.1 |\n"
"+---------------------+--------+"
)

return table_str
Expand All @@ -565,6 +575,7 @@ def table_str(self):
[
("parallel", Parallel.Single),
("calcSldDuringFit", False),
("numSimulationPoints", 500),
("resampleMinAngle", 0.9),
("resampleNPoints", 50),
("display", Display.Iter),
Expand All @@ -584,6 +595,7 @@ def test_ns_property_values(self, control_property: str, value: Any) -> None:
[
("parallel", Parallel.Points),
("calcSldDuringFit", True),
("numSimulationPoints", 10),
("resampleMinAngle", 0.2),
("resampleNPoints", 1),
("display", Display.Notify),
Expand Down Expand Up @@ -708,22 +720,23 @@ def setup_class(self):
@pytest.fixture
def table_str(self):
table_str = (
"+------------------+---------+\n"
"| Property | Value |\n"
"+------------------+---------+\n"
"| procedure | dream |\n"
"| parallel | single |\n"
"| calcSldDuringFit | False |\n"
"| resampleMinAngle | 0.9 |\n"
"| resampleNPoints | 50 |\n"
"| display | iter |\n"
"| nSamples | 20000 |\n"
"| nChains | 10 |\n"
"| jumpProbability | 0.5 |\n"
"| pUnitGamma | 0.2 |\n"
"| boundHandling | reflect |\n"
"| adaptPCR | True |\n"
"+------------------+---------+"
"+---------------------+---------+\n"
"| Property | Value |\n"
"+---------------------+---------+\n"
"| procedure | dream |\n"
"| parallel | single |\n"
"| calcSldDuringFit | False |\n"
"| numSimulationPoints | 500 |\n"
"| resampleMinAngle | 0.9 |\n"
"| resampleNPoints | 50 |\n"
"| display | iter |\n"
"| nSamples | 20000 |\n"
"| nChains | 10 |\n"
"| jumpProbability | 0.5 |\n"
"| pUnitGamma | 0.2 |\n"
"| boundHandling | reflect |\n"
"| adaptPCR | True |\n"
"+---------------------+---------+"
)

return table_str
Expand All @@ -733,6 +746,7 @@ def table_str(self):
[
("parallel", Parallel.Single),
("calcSldDuringFit", False),
("numSimulationPoints", 500),
("resampleMinAngle", 0.9),
("resampleNPoints", 50),
("display", Display.Iter),
Expand All @@ -754,6 +768,7 @@ def test_dream_property_values(self, control_property: str, value: Any) -> None:
[
("parallel", Parallel.Points),
("calcSldDuringFit", True),
("numSimulationPoints", 10),
("resampleMinAngle", 0.2),
("resampleNPoints", 1),
("display", Display.Notify),
Expand Down
5 changes: 4 additions & 1 deletion tests/test_inputs.py
View file
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Original file line number Diff line number Diff line change
Expand Up @@ -360,8 +360,9 @@ def standard_layers_controls():
controls.procedure = Procedures.Calculate
controls.parallel = Parallel.Single
controls.calcSldDuringFit = False
controls.numSimulationPoints = 500
controls.resampleMinAngle = 0.9
controls.resampleNPoints = 50.0
controls.resampleNPoints = 50
controls.display = Display.Iter
controls.xTolerance = 1.0e-6
controls.funcTolerance = 1.0e-6
Expand Down Expand Up @@ -398,6 +399,7 @@ def custom_xy_controls():
controls.procedure = Procedures.Calculate
controls.parallel = Parallel.Single
controls.calcSldDuringFit = False
controls.numSimulationPoints = 500
controls.resampleMinAngle = 0.9
controls.resampleNPoints = 50.0
controls.display = Display.Iter
Expand Down Expand Up @@ -756,6 +758,7 @@ def check_controls_equal(actual_controls, expected_controls) -> None:
"procedure",
"parallel",
"calcSldDuringFit",
"numSimulationPoints",
"resampleMinAngle",
"resampleNPoints",
"display",
Expand Down